1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid

C10H15IN2O2 — CID 130986188

IUPAC1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid
SMILESCC(n1ncc(C(=O)O)c1I)C(C)(C)C
InChIInChI=1S/C10H15IN2O2/c1-6(10(2,3)4)13-8(11)7(5-12-13)9(14)15/h5-6H,1-4H3,(H,14,15)
InChIKeyGKUOTJBXTFRFFZ-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.79
Rot. Bonds2

About 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid

1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid (PubChem CID 130986188) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid
PubChem CID130986188
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Name1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid
SMILESCC(n1ncc(C(=O)O)c1I)C(C)(C)C
InChIInChI=1S/C10H15IN2O2/c1-6(10(2,3)4)13-8(11)7(5-12-13)9(14)15/h5-6H,1-4H3,(H,14,15)
InChIKeyGKUOTJBXTFRFFZ-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid (CID 130986188) is 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid is CC(n1ncc(C(=O)O)c1I)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid?
The InChIKey is GKUOTJBXTFRFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-6(10(2,3)4)13-8(11)7(5-12-13)9(14)15/h5-6H,1-4H3,(H,14,15).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid?
1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid has a molecular weight of 322.15 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-5-iodopyrazole-4-carboxylic acid is sourced from PubChem (CID 130986188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).